2-bromo-4-chlorobutanal;4-chlorobutanal;molecular bromine

C8H13Br3Cl2O2 — CID 160689953

IUPAC2-bromo-4-chlorobutanal;4-chlorobutanal;molecular bromine
SMILESBrBr.O=CC(Br)CCCl.O=CCCCCl
InChIInChI=1S/C4H6BrClO.C4H7ClO.Br2/c5-4(3-7)1-2-6;5-3-1-2-4-6;1-2/h3-4H,1-2H2;4H,1-3H2;
InChIKeyRPGVLVRFIMTBSJ-UHFFFAOYSA-N
MW451.81 g/mol
LogP4.47
Rot. Bonds6

About 2-bromo-4-chlorobutanal;4-chlorobutanal;molecular bromine

2-bromo-4-chlorobutanal;4-chlorobutanal;molecular bromine (PubChem CID 160689953) has the molecular formula C8H13Br3Cl2O2 and a molecular weight of 451.81 g/mol. Its IUPAC name is 2-bromo-4-chlorobutanal;4-chlorobutanal;molecular bromine.

Molecular Properties

Compound Name2-bromo-4-chlorobutanal;4-chlorobutanal;molecular bromine
PubChem CID160689953
Molecular FormulaC8H13Br3Cl2O2
Molecular Weight451.81 g/mol
Exact Mass447.78
IUPAC Name2-bromo-4-chlorobutanal;4-chlorobutanal;molecular bromine
SMILESBrBr.O=CC(Br)CCCl.O=CCCCCl
InChIInChI=1S/C4H6BrClO.C4H7ClO.Br2/c5-4(3-7)1-2-6;5-3-1-2-4-6;1-2/h3-4H,1-2H2;4H,1-3H2;
InChIKeyRPGVLVRFIMTBSJ-UHFFFAOYSA-N
XLogP4.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.81
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-bromo-4-chlorobutanal;4-chlorobutanal;molecular bromine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chlorobutanal;4-chlorobutanal;molecular bromine?
The IUPAC name of 2-bromo-4-chlorobutanal;4-chlorobutanal;molecular bromine (CID 160689953) is 2-bromo-4-chlorobutanal;4-chlorobutanal;molecular bromine.
What is the SMILES notation for 2-bromo-4-chlorobutanal;4-chlorobutanal;molecular bromine?
The canonical SMILES for 2-bromo-4-chlorobutanal;4-chlorobutanal;molecular bromine is BrBr.O=CC(Br)CCCl.O=CCCCCl.
What is the InChIKey of 2-bromo-4-chlorobutanal;4-chlorobutanal;molecular bromine?
The InChIKey is RPGVLVRFIMTBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrClO.C4H7ClO.Br2/c5-4(3-7)1-2-6;5-3-1-2-4-6;1-2/h3-4H,1-2H2;4H,1-3H2;.
What are the key properties of 2-bromo-4-chlorobutanal;4-chlorobutanal;molecular bromine?
2-bromo-4-chlorobutanal;4-chlorobutanal;molecular bromine has a molecular weight of 451.81 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chlorobutanal;4-chlorobutanal;molecular bromine is sourced from PubChem (CID 160689953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).